Tuning electronic correlation in atomic chains with fractional nuclear charge

In recent years, the 1D hydrogen chain H_∞ has been studied extensively as a platform for understanding phase transitions in correlated materials using many-body ground state computational methods.^1,2 The 1D fractional nuclear charge (FNC) hydrogen-like chain (H₂^FNC)_∞ is an extension of H_∞ that consists of 2 nuclei per unit cell and allows individual nuclear charges to be rational while restricting the total charge to +2e. Left-right symmetry breaking within the cell enables the competition between strong correlation and charge transfer,³ resulting in an exotic metallic phase transition at large nuclear separation. Here, we study the effects of dimerization on the electronic properties of (H₂^FNC)_∞ for various magnetic configurations. Additionally, potential topological properties will be examined by calculating the Zak phase in relevant parameter regimes.

References:

¹M. Motta, C. Genovese, F. Ma, Z. Cui, R. Sawaya et al., Phys. Rev. X 10, 031058 (2020).

²M. Motta et al., Phys. Rev. X 7, 031059 (2017).

³J. Furness, R. Zhang, and J. Sun, arXiv:2103.03178 (2021).